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Molecule
Aldosterone
CAS: 52-39-1 · C21H28O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52-39-1
- Molecular Formula
- C21H28O5
- Molecular Mass
- 360.45 g/mol
Identifiers
CAS Registry Number
52-39-1
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChI Key
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
InChI
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
Names and Synonyms
- Aldosterone Common Name
- Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11β)- Synonym
- Aldosterone Synonym
- (11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al Synonym
- Aldocorten Synonym
- Aldocortene Synonym
- (+)-Aldosterone Synonym
- d-Aldosterone Synonym
- 11β,21-Dihydroxy-3,20-diketo-4-pregnen-18-al Synonym
- 11β,21-Dihydroxy-3,20-diketopregn-4-ene-18-al Synonym
- 11β,21-Dihydroxypregn-4-ene-3,18,20-trione Synonym
- Electrocortin Synonym
- Elektrocortin Synonym
- 18-Formyl-11β,21-dihydroxy-4-pregnene-3,20-dione Synonym
- 18-Oxocorticosterone Synonym
- Aldocortin Synonym
- Reichstein X Synonym
- NSC 73856 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.45 g/mol | CAS Common Chemistry |
| 360.45000000000016 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aldosterone | CAS Common Chemistry |
| Canonical SMILES | O=CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C2CCC1C(=O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBSA-N | CAS Common Chemistry |
| Melting Point | 166.5 °C | CAS Common Chemistry |
| Name | (+)-Aldosterone | CAS Common Chemistry |
| Aldosterone | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 1.8456999999999997 | RDKit |
| 1.8457 | RDKit | |
| Molar Refractivity | 94.07260000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 360.193673996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 360.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O5.
